data_Q80 # _chem_comp.id Q80 _chem_comp.name "2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 Cl F3 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 483.934 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q80 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HOK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal Q80 CLBF CLBF CL 0 0 N N N 22.425 -0.226 28.475 -7.285 -4.466 -0.455 CLBF Q80 1 Q80 CAB CAB C 0 1 Y N N 20.730 0.051 29.014 -6.058 -3.274 -0.159 CAB Q80 2 Q80 CAC CAC C 0 1 Y N N 20.157 1.301 28.835 -4.940 -3.216 -0.971 CAC Q80 3 Q80 CAD CAD C 0 1 Y N N 18.852 1.529 29.244 -3.963 -2.266 -0.735 CAD Q80 4 Q80 CAA CAA C 0 1 Y N N 19.990 -0.970 29.608 -6.201 -2.378 0.885 CAA Q80 5 Q80 CAF CAF C 0 1 Y N N 18.680 -0.744 30.018 -5.224 -1.429 1.121 CAF Q80 6 Q80 CAE CAE C 0 1 Y N N 18.116 0.511 29.828 -4.104 -1.375 0.313 CAE Q80 7 Q80 CAG CAG C 0 1 N N N 16.703 0.796 30.267 -3.038 -0.341 0.570 CAG Q80 8 Q80 CAH CAH C 0 1 N N N 16.794 1.760 31.440 -3.360 0.930 -0.218 CAH Q80 9 Q80 CAI CAI C 0 1 N N R 17.000 0.998 32.745 -2.278 1.980 0.044 CAI Q80 10 Q80 OAP OAP O 0 1 N N N 17.627 -0.272 32.536 -1.001 1.471 -0.375 OAP Q80 11 Q80 CAJ CAJ C 0 1 N N N 17.860 1.812 33.705 -2.601 3.256 -0.737 CAJ Q80 12 Q80 NAK NAK N 0 1 Y N N 17.052 2.675 34.591 -1.563 4.258 -0.484 NAK Q80 13 Q80 CAO CAO C 0 1 Y N N 15.846 2.008 35.025 -0.428 4.432 -1.194 CAO Q80 14 Q80 NAN NAN N 0 1 Y N N 15.911 1.910 36.370 0.246 5.420 -0.670 NAN Q80 15 Q80 CAM CAM C 0 1 Y N N 17.056 2.457 36.839 -0.429 5.907 0.382 CAM Q80 16 Q80 CAL CAL C 0 1 Y N N 17.805 2.950 35.794 -1.567 5.198 0.512 CAL Q80 17 Q80 OAS OAS O 0 1 N N N 15.726 0.725 33.326 -2.222 2.274 1.446 OAS Q80 18 Q80 CAR CAR C 0 1 N N N 15.740 -0.600 33.855 -0.889 1.959 1.896 CAR Q80 19 Q80 CAQ CAQ C 0 1 N N S 17.130 -1.134 33.562 -0.058 2.000 0.589 CAQ Q80 20 Q80 CAT CAT C 0 1 N N N 17.036 -2.592 33.125 1.176 1.102 0.697 CAT Q80 21 Q80 SAU SAU S 0 1 N N N 16.927 -3.681 34.520 2.098 1.152 -0.865 SAU Q80 22 Q80 CAV CAV C 0 1 Y N N 17.821 -5.072 34.166 3.460 0.079 -0.556 CAV Q80 23 Q80 CBA CBA C 0 1 Y N N 17.307 -6.327 34.472 4.409 -0.138 -1.552 CBA Q80 24 Q80 NAW NAW N 0 1 Y N N 19.031 -4.935 33.572 3.576 -0.512 0.624 NAW Q80 25 Q80 CAX CAX C 0 1 Y N N 19.764 -6.012 33.260 4.582 -1.322 0.896 CAX Q80 26 Q80 CAY CAY C 0 1 Y N N 19.290 -7.289 33.557 5.555 -1.585 -0.047 CAY Q80 27 Q80 CAZ CAZ C 0 1 Y N N 18.049 -7.455 34.162 5.473 -0.982 -1.296 CAZ Q80 28 Q80 CBB CBB C 0 1 N N N 20.105 -8.485 33.184 6.697 -2.513 0.277 CBB Q80 29 Q80 FBD FBD F 0 1 N N N 21.377 -8.157 33.018 6.686 -3.594 -0.610 FBD Q80 30 Q80 FBE FBE F 0 1 N N N 19.616 -8.909 32.040 7.908 -1.821 0.155 FBE Q80 31 Q80 FBC FBC F 0 1 N N N 19.958 -9.447 34.076 6.559 -2.983 1.587 FBC Q80 32 Q80 HAC HAC H 0 1 N N N 20.727 2.096 28.377 -4.829 -3.912 -1.789 HAC Q80 33 Q80 HAD HAD H 0 1 N N N 18.408 2.504 29.107 -3.090 -2.221 -1.369 HAD Q80 34 Q80 HAA HAA H 0 1 N N N 20.437 -1.943 29.751 -7.077 -2.420 1.517 HAA Q80 35 Q80 HAF HAF H 0 1 N N N 18.108 -1.536 30.479 -5.336 -0.730 1.936 HAF Q80 36 Q80 HAG HAG H 0 1 N N N 16.130 1.247 29.444 -3.006 -0.110 1.635 HAG Q80 37 Q80 HAGA HAGA H 0 0 N N N 16.187 -0.131 30.558 -2.070 -0.730 0.253 HAGA Q80 38 Q80 HAH HAH H 0 1 N N N 17.644 2.440 31.282 -3.393 0.699 -1.283 HAH Q80 39 Q80 HAHA HAHA H 0 0 N N N 15.856 2.330 31.505 -4.328 1.319 0.099 HAHA Q80 40 Q80 HAJ HAJ H 0 1 N N N 18.440 1.117 34.329 -2.637 3.030 -1.803 HAJ Q80 41 Q80 HAJA HAJA H 0 0 N N N 18.512 2.463 33.104 -3.567 3.644 -0.415 HAJA Q80 42 Q80 HAO HAO H 0 1 N N N 15.044 1.655 34.393 -0.126 3.850 -2.052 HAO Q80 43 Q80 HAM HAM H 0 1 N N N 17.341 2.501 37.880 -0.117 6.726 1.012 HAM Q80 44 Q80 HAL HAL H 0 1 N N N 18.763 3.443 35.860 -2.333 5.341 1.259 HAL Q80 45 Q80 HAR HAR H 0 1 N N N 15.543 -0.592 34.937 -0.533 2.709 2.602 HAR Q80 46 Q80 HARA HARA H 0 0 N N N 14.958 -1.228 33.403 -0.859 0.966 2.344 HARA Q80 47 Q80 HAQ HAQ H 0 1 N N N 17.805 -1.133 34.431 0.225 3.022 0.338 HAQ Q80 48 Q80 HAT HAT H 0 1 N N N 16.137 -2.719 32.504 1.814 1.457 1.506 HAT Q80 49 Q80 HATA HATA H 0 0 N N N 17.945 -2.844 32.559 0.864 0.078 0.902 HATA Q80 50 Q80 HBA HBA H 0 1 N N N 16.341 -6.421 34.946 4.314 0.348 -2.512 HBA Q80 51 Q80 HAX HAX H 0 1 N N N 20.723 -5.891 32.778 4.644 -1.786 1.870 HAX Q80 52 Q80 HAZ HAZ H 0 1 N N N 17.672 -8.442 34.385 6.221 -1.172 -2.050 HAZ Q80 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal Q80 CLBF CAB SING N N 1 Q80 CAC CAB DOUB Y N 2 Q80 CAB CAA SING Y N 3 Q80 CAC CAD SING Y N 4 Q80 CAC HAC SING N N 5 Q80 CAD CAE DOUB Y N 6 Q80 CAD HAD SING N N 7 Q80 CAA CAF DOUB Y N 8 Q80 CAA HAA SING N N 9 Q80 CAE CAF SING Y N 10 Q80 CAF HAF SING N N 11 Q80 CAE CAG SING N N 12 Q80 CAG CAH SING N N 13 Q80 CAG HAG SING N N 14 Q80 CAG HAGA SING N N 15 Q80 CAH CAI SING N N 16 Q80 CAH HAH SING N N 17 Q80 CAH HAHA SING N N 18 Q80 OAP CAI SING N N 19 Q80 CAI OAS SING N N 20 Q80 CAI CAJ SING N N 21 Q80 OAP CAQ SING N N 22 Q80 CAJ NAK SING N N 23 Q80 CAJ HAJ SING N N 24 Q80 CAJ HAJA SING N N 25 Q80 NAK CAO SING Y N 26 Q80 NAK CAL SING Y N 27 Q80 CAO NAN DOUB Y N 28 Q80 CAO HAO SING N N 29 Q80 NAN CAM SING Y N 30 Q80 CAL CAM DOUB Y N 31 Q80 CAM HAM SING N N 32 Q80 CAL HAL SING N N 33 Q80 OAS CAR SING N N 34 Q80 CAQ CAR SING N N 35 Q80 CAR HAR SING N N 36 Q80 CAR HARA SING N N 37 Q80 CAT CAQ SING N N 38 Q80 CAQ HAQ SING N N 39 Q80 CAT SAU SING N N 40 Q80 CAT HAT SING N N 41 Q80 CAT HATA SING N N 42 Q80 CAV SAU SING N N 43 Q80 NAW CAV DOUB Y N 44 Q80 CAV CBA SING Y N 45 Q80 CAZ CBA DOUB Y N 46 Q80 CBA HBA SING N N 47 Q80 CAX NAW SING Y N 48 Q80 CAX CAY DOUB Y N 49 Q80 CAX HAX SING N N 50 Q80 CBB CAY SING N N 51 Q80 CAY CAZ SING Y N 52 Q80 CAZ HAZ SING N N 53 Q80 FBE CBB SING N N 54 Q80 FBD CBB SING N N 55 Q80 CBB FBC SING N N 56 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor Q80 SMILES ACDLabs 10.04 "FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4" Q80 SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1" Q80 SMILES CACTVS 3.341 "FC(F)(F)c1ccc(SC[CH]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1" Q80 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl" Q80 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl" Q80 InChI InChI 1.03 "InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1" Q80 InChIKey InChI 1.03 QJIXKBNNYAEGKH-PZJWPPBQSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier Q80 "SYSTEMATIC NAME" ACDLabs 10.04 "2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine" Q80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q80 "Create component" 2009-06-04 RCSB Q80 "Modify aromatic_flag" 2011-06-04 RCSB Q80 "Modify descriptor" 2011-06-04 RCSB #